Chlorine in PDB 3zx3: Crystal Structure and Domain Rotation of NTPDASE1 CD39

All present enzymatic activity of Crystal Structure and Domain Rotation of NTPDASE1 CD39:
3.6.1.5;

The structure of Crystal Structure and Domain Rotation of NTPDASE1 CD39, PDB code: 3zx3 was solved by M.Zebisch, P.Schaefer, N.Straeter, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	146.62 / 1.70
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	163.133, 81.136, 165.465, 90.00, 117.61, 90.00
R / Rfree (%)	17.6 / 23.3

The structure of Crystal Structure and Domain Rotation of NTPDASE1 CD39 also contains other interesting chemical elements:

Sodium

(Na)

5 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 27;

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure and Domain Rotation of NTPDASE1 CD39 (pdb code 3zx3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 27 binding sites of Chlorine where determined in the Crystal Structure and Domain Rotation of NTPDASE1 CD39, PDB code: 3zx3:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 27 in the Crystal Structure and Domain Rotation of NTPDASE1 CD39


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure and Domain Rotation of NTPDASE1 CD39 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:34.4 occ:1.00 O A:HOH2057 3.1 34.8 1.0 O A:HOH2008 3.1 33.6 1.0 N A:ALA216 3.2 28.7 1.0 O A:HOH2023 3.2 40.1 1.0 N A:GLY215 3.4 25.5 1.0 N A:SER217 3.4 28.0 1.0 CA A:GLY214 3.6 25.8 1.0 O A:HOH2091 3.6 33.8 1.0 C A:GLY214 3.7 25.6 1.0 CA A:ALA216 3.8 27.4 1.0 O A:HOH2009 3.9 44.6 1.0 CB A:ALA216 4.0 27.3 1.0 OG A:SER57 4.0 36.0 1.0 O A:SER217 4.0 26.6 1.0 C A:ALA216 4.1 29.1 1.0 OG A:SER217 4.1 30.1 1.0 C A:GLY215 4.2 28.5 1.0 CB A:ALA132 4.2 27.8 1.0 CA A:GLY215 4.2 26.0 1.0 N A:GLY214 4.3 27.8 1.0 CA A:SER217 4.4 27.8 1.0 OG1 A:THR131 4.5 31.9 1.0 O A:GLY214 4.6 29.9 1.0 C A:SER217 4.6 27.5 1.0 CB A:SER57 4.6 35.2 1.0 CB A:SER217 4.7 27.8 1.0 O A:HOH2104 4.7 37.4 1.0 N A:SER57 4.7 34.6 1.0 N A:ALA132 4.8 28.2 1.0 OE2 A:GLU174 4.9 31.8 1.0 O A:HOH2004 5.0 33.9 1.0

Chlorine binding site 2 out of 27 in the Crystal Structure and Domain Rotation of NTPDASE1 CD39


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure and Domain Rotation of NTPDASE1 CD39 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:42.3 occ:1.00 NE2 A:GLN259 3.1 34.4 1.0 O A:HOH2012 3.3 49.2 1.0 O A:HOH2126 3.4 44.4 1.0 OG A:SER57 3.4 36.0 1.0 CB A:SER57 3.6 35.2 1.0 C A:GLY215 3.6 28.5 1.0 O A:GLY215 3.7 28.2 1.0 CB A:ASP258 3.9 34.2 1.0 CB A:ALA216 3.9 27.3 1.0 N A:ALA216 3.9 28.7 1.0 CD A:GLN259 4.0 31.3 1.0 CG A:GLN259 4.0 28.2 1.0 CA A:ALA216 4.1 27.4 1.0 CA A:GLY215 4.2 26.0 1.0 OD2 A:ASP258 4.3 49.1 1.0 N A:GLN259 4.5 27.2 1.0 CG A:ASP258 4.6 36.0 1.0 CA A:SER57 4.9 32.9 1.0 O A:HOH2011 4.9 61.5 1.0 O A:SER57 4.9 36.3 1.0 C A:ASP258 4.9 28.2 1.0 C A:SER57 4.9 34.1 1.0 CA A:ASP258 4.9 29.7 1.0

Chlorine binding site 3 out of 27 in the Crystal Structure and Domain Rotation of NTPDASE1 CD39


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure and Domain Rotation of NTPDASE1 CD39 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:35.6 occ:1.00 OG A:SER92 2.9 40.7 1.0 O A:HOH2006 3.1 30.4 1.0 O A:HOH2011 3.2 61.5 1.0 N A:SER92 3.3 32.1 1.0 CB A:SER92 3.4 33.3 1.0 O A:GLY56 3.7 34.6 1.0 N A:ILE91 3.7 33.3 1.0 CA A:SER57 3.8 32.9 1.0 CA A:GLY133 3.8 30.1 1.0 C A:GLY90 3.8 34.2 1.0 CA A:GLY90 3.9 30.6 1.0 C A:GLY133 3.9 28.9 1.0 CA A:SER92 4.0 33.9 1.0 N A:MET134 4.0 28.3 1.0 O A:HOH2007 4.1 28.1 1.0 C A:GLY56 4.2 31.2 1.0 O A:SER57 4.2 36.3 1.0 CG1 A:ILE91 4.3 32.5 1.0 CG A:MET134 4.3 29.2 1.0 N A:SER57 4.4 34.6 1.0 C A:ILE91 4.4 34.6 1.0 C A:SER57 4.4 34.1 1.0 O A:GLY133 4.5 28.9 1.0 O A:GLY90 4.5 34.4 1.0 CA A:ILE91 4.5 33.0 1.0 CB A:SER57 4.6 35.2 1.0 N A:GLY133 4.7 29.5 1.0 CA A:MET134 4.9 28.6 1.0 N A:GLY90 4.9 35.2 1.0 C A:SER92 5.0 37.5 1.0 SD A:MET134 5.0 34.2 1.0

Chlorine binding site 4 out of 27 in the Crystal Structure and Domain Rotation of NTPDASE1 CD39


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure and Domain Rotation of NTPDASE1 CD39 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl504 b:46.2 occ:1.00 N A:GLU407 3.2 30.8 1.0 O A:HOH2193 3.3 37.3 1.0 CA A:LYS406 3.9 33.3 1.0 CB A:GLU407 3.9 36.0 1.0 C A:LYS406 4.0 29.8 1.0 CG A:GLU407 4.0 40.1 1.0 CA A:GLU407 4.1 33.5 1.0 CD A:GLU407 4.3 46.4 1.0 OE2 A:GLU407 4.6 49.3 1.0 O A:HOH2096 4.6 50.1 1.0 CB A:LYS406 4.7 30.4 1.0 OE1 A:GLU407 4.8 50.5 1.0 O A:VAL405 4.8 32.8 1.0 N A:LYS406 4.8 34.0 1.0 CG A:LYS406 4.9 30.1 1.0

Chlorine binding site 5 out of 27 in the Crystal Structure and Domain Rotation of NTPDASE1 CD39


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure and Domain Rotation of NTPDASE1 CD39 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl505 b:41.9 occ:1.00 OG1 A:THR404 2.9 36.9 1.0 N A:THR404 3.3 37.4 1.0 CA A:TYR402 3.3 33.8 1.0 C A:TYR402 3.4 34.7 1.0 O A:HOH2190 3.5 25.8 0.5 N A:PRO403 3.5 35.6 1.0 CD A:PRO403 3.6 34.0 1.0 CB A:THR404 3.7 37.2 1.0 CG2 A:THR404 3.8 38.9 1.0 CA A:THR404 3.9 37.7 1.0 O A:TYR402 4.0 37.4 1.0 CB A:TYR402 4.0 31.9 1.0 CG2 A:VAL405 4.2 35.5 1.0 CD1 A:TYR402 4.3 35.2 1.0 CG A:PRO403 4.3 38.8 1.0 C A:PRO403 4.3 38.5 1.0 N A:VAL405 4.4 34.0 1.0 O A:SER401 4.4 35.9 1.0 CA A:PRO403 4.5 36.5 1.0 C A:THR404 4.5 36.2 1.0 N A:TYR402 4.6 32.9 1.0 CG A:TYR402 4.6 33.9 1.0 O A:HOH2192 4.6 38.9 1.0 C A:SER401 5.0 33.3 1.0

Chlorine binding site 6 out of 27 in the Crystal Structure and Domain Rotation of NTPDASE1 CD39


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure and Domain Rotation of NTPDASE1 CD39 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl506 b:62.4 occ:1.00 NE2 A:GLN341 3.3 46.6 1.0 OE2 A:GLU230 3.4 51.4 1.0 NZ B:LYS302 3.5 61.7 1.0 O A:HOH2110 3.8 54.4 1.0 CE1 A:PHE348 3.9 35.1 1.0 OG A:SER340 3.9 51.9 1.0 CB A:SER340 4.0 49.3 1.0 CD A:PRO351 4.0 38.3 1.0 CD A:GLU230 4.0 46.3 1.0 OE1 A:GLN341 4.0 53.4 1.0 CZ A:PHE348 4.1 34.5 1.0 CD A:GLN341 4.1 48.4 1.0 OE1 A:GLU230 4.5 42.8 1.0 CE B:LYS302 4.5 55.1 1.0 CA A:PRO350 4.7 34.2 1.0 CG A:PRO351 4.7 40.3 1.0 CG A:GLU230 4.8 48.1 1.0 CG2 A:THR228 4.8 55.2 1.0

Chlorine binding site 7 out of 27 in the Crystal Structure and Domain Rotation of NTPDASE1 CD39


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure and Domain Rotation of NTPDASE1 CD39 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:35.2 occ:1.00 O B:HOH2045 3.0 37.6 1.0 O B:HOH2009 3.0 38.8 1.0 N B:ALA216 3.1 29.0 1.0 N B:SER217 3.4 28.1 1.0 N B:GLY215 3.4 26.9 1.0 CA B:GLY214 3.4 26.1 1.0 C B:GLY214 3.6 26.8 1.0 O B:HOH2064 3.8 35.0 1.0 O B:HOH2008 3.8 39.2 1.0 CA B:ALA216 3.9 28.6 1.0 O B:SER217 3.9 26.4 1.0 OG B:SER217 4.0 30.6 1.0 CB B:ALA216 4.1 27.4 1.0 C B:ALA216 4.1 27.7 1.0 OG B:SER57 4.1 33.9 0.5 N B:GLY214 4.1 30.2 1.0 C B:GLY215 4.1 28.6 1.0 CB B:ALA132 4.2 29.3 1.0 CA B:GLY215 4.3 28.2 1.0 CA B:SER217 4.4 28.6 1.0 O B:GLY214 4.5 27.1 1.0 CB B:SER57 4.5 38.1 0.5 C B:SER217 4.5 27.7 1.0 OG1 B:THR131 4.6 30.8 1.0 O B:HOH2071 4.6 35.0 1.0 CB B:SER57 4.7 35.4 0.5 CB B:SER217 4.7 28.1 1.0 N B:SER57 4.7 33.2 1.0 N B:ALA132 4.9 27.8 1.0 O B:HOH2072 5.0 55.7 1.0 OE2 B:GLU174 5.0 34.3 1.0

Chlorine binding site 8 out of 27 in the Crystal Structure and Domain Rotation of NTPDASE1 CD39


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure and Domain Rotation of NTPDASE1 CD39 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl502 b:43.0 occ:1.00 OG B:SER57 2.9 41.4 0.5 NE2 B:GLN259 3.2 33.2 1.0 O B:HOH2085 3.2 44.7 1.0 OG B:SER57 3.2 33.9 0.5 O B:GLY215 3.5 30.7 1.0 C B:GLY215 3.6 28.6 1.0 CB B:SER57 3.6 38.1 0.5 CB B:SER57 3.6 35.4 0.5 CB B:ASP258 3.7 35.3 1.0 CG B:GLN259 3.9 28.2 1.0 CB B:ALA216 3.9 27.4 1.0 CD B:GLN259 4.0 32.2 1.0 CA B:GLY215 4.0 28.2 1.0 N B:ALA216 4.0 29.0 1.0 OD2 B:ASP258 4.2 42.9 1.0 CA B:ALA216 4.2 28.6 1.0 N B:GLN259 4.4 28.6 1.0 CG B:ASP258 4.4 40.6 1.0 CA B:ASP258 4.8 31.1 1.0 C B:ASP258 4.8 29.8 1.0 CA B:SER57 4.8 37.0 0.5 CA B:SER57 4.9 35.8 0.5 C B:SER57 5.0 39.4 1.0

Chlorine binding site 9 out of 27 in the Crystal Structure and Domain Rotation of NTPDASE1 CD39


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure and Domain Rotation of NTPDASE1 CD39 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl503 b:44.7 occ:1.00 OG B:SER92 2.8 46.0 1.0 O B:HOH2006 3.0 28.0 1.0 N B:SER92 3.2 33.8 1.0 CB B:SER92 3.4 37.9 1.0 O B:GLY56 3.5 33.9 1.0 N B:ILE91 3.6 31.5 1.0 CA B:SER57 3.6 35.8 0.5 CA B:SER57 3.7 37.0 0.5 CA B:GLY133 3.7 30.2 1.0 C B:GLY90 3.7 30.8 1.0 CA B:GLY90 3.8 32.1 1.0 CA B:SER92 3.9 37.0 1.0 C B:GLY133 3.9 31.2 1.0 C B:GLY56 4.0 32.4 1.0 O B:HOH2007 4.0 32.1 1.0 N B:MET134 4.0 30.0 1.0 O B:SER57 4.2 47.1 1.0 N B:SER57 4.2 33.2 1.0 C B:ILE91 4.2 34.0 1.0 CG B:MET134 4.2 30.4 1.0 CG1 B:ILE91 4.3 32.7 1.0 C B:SER57 4.3 39.4 1.0 CA B:ILE91 4.4 33.2 1.0 O B:GLY90 4.4 34.4 1.0 CB B:SER57 4.5 35.4 0.5 OG B:SER57 4.5 41.4 0.5 O B:GLY133 4.6 31.8 1.0 CB B:SER57 4.7 38.1 0.5 N B:GLY133 4.7 29.7 1.0 O B:ALA55 4.8 32.5 1.0 SD B:MET134 4.9 34.2 1.0 CA B:MET134 4.9 30.8 1.0 C B:SER92 4.9 40.3 1.0 N B:GLY90 5.0 33.6 1.0

Chlorine binding site 10 out of 27 in the Crystal Structure and Domain Rotation of NTPDASE1 CD39


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Crystal Structure and Domain Rotation of NTPDASE1 CD39 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl504 b:56.2 occ:1.00 N B:GLU407 3.3 42.9 1.0 CG B:GLU407 3.4 59.7 1.0 O B:HOH2148 3.4 44.3 1.0 CE C:LYS406 3.6 47.7 1.0 CA B:LYS406 3.7 40.2 1.0 C B:LYS406 4.0 39.5 1.0 CB B:GLU407 4.1 46.8 1.0 CD B:GLU407 4.1 70.4 1.0 CG C:LYS406 4.2 42.6 1.0 CA B:GLU407 4.3 42.9 1.0 CB B:LYS406 4.4 39.6 1.0 OE2 B:GLU407 4.4 73.1 1.0 CD C:LYS406 4.5 42.0 1.0 CG B:LYS406 4.7 40.2 1.0 NZ C:LYS406 4.7 51.5 1.0 N B:LYS406 4.7 41.3 1.0 O B:VAL405 4.8 43.7 1.0 OE1 B:GLU407 4.8 79.1 1.0

M.Zebisch, M.Krauss, P.Schafer, N.Strater. Crystallographic Evidence For A Domain Motion in Rat Nucleoside Triphosphate Diphosphohydrolase (Ntpdase) 1. J.Mol.Biol. V. 415 288 2012.
ISSN: ISSN 0022-2836
PubMed: 22100451
DOI: 10.1016/J.JMB.2011.10.050